methyl ionyl acetate
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Right Click Picture For More Options. (Safari 1.2 (v125) Compatible).
 
IUPAC name :[(E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-yl] acetate
InChI :InChI=1/C16H26O2/c1-11-8-7-9-16(5,6)15(11)10-12(2)13(3)18-14(4)17/h8,10,13,15H,7,9H2,1-6H3
InChIKey :TYUPZTIJMKMYHL-UHFFFAOYAG
SMILES :CC1=CCCC(C1\C=C(/C)\C(C)OC(=O)C)(C)C
cas number :68555-61-3
(EINECS) number :271-437-4
fema number :3845
jecfa number :1410
molar refractivity :77.15 ± 0.3 cm3
parachor :626.8 ± 6.0 cm3
index of refraction :1.501 ± 0.02
surface tension :32.9 ± 3.0 dyne/cm
density :0.956 ± 0.06 g/cm3
polarizability :30.58 ± 0.5 10-24cm3
XlogP : 4.90
molecular weight : 250.3764400
formula :C16 H26 O2
NMR Predictor :Predict
 
 
export tariff code :2915.39.9500
fda reg :unspecified

Suppliers :
Penta :alpha-isomethionyl acetate

organoleptics :
odor type :floral
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :
at 10.00 % in dipropylene glycol.  
powdery violet woody vetiver fruity floral

properties :
appearence :colorless clear liquid
assay : 94.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.93000 to 0.94000 @ 25.00 °C.
pounds per gallon - calc. : 7.739 to 7.822
refractive index :1.47000 to 1.48000 @ 20.00 °C.
boiling point : 90.00 °C. @ 1.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor pressure :0.00120 mm/Hg @ 25.00 °C.
vapor density :>1 ( Air = 1 )
flash point : 210.00  °F.  TCC  ( 98.89 °C. )
logP (o/w) : 5.68

safety :
most important hazard(s) : Xi - Irritant
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
 
recommendation for methyl ionyl acetate usage levels up to :
  8.0000 % in the fragrance concentrate.
recommendation for methyl ionyl acetate usage levels up to :
  20.0000 ppm in the flavor.

safety references :
EPI System :view
EPA Chem. Sub. Inventory : Yes
 
 
 
 [(E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-yl] acetate
(EINECS) number :271-437-4
chemidplus :068555613
EPA Substance Registry Services :68555-61-3

references :
 [(E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-yl] acetate
jecfa number :1410
pubchem :686816

other :
synonyms :
1,2-dimethyl-3-(2,6,6-trimethyl-2-cyclohexen-1-yl) propen-1-yl acetate
alpha-isomethyl ionyl acetate
alpha-iso-methyl ionyl acetate
[(E)-3-methyl-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-yl] acetate

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
 acetanisole
 acetyl methyl anthranilate
 amber formate
 ambrette seed oil
ortho-anisaldehyde
para-anisaldehyde
para-anisaldehyde / methyl anthranilate schiff's base
para-anisyl acetate
para-anisyl alcohol
 anisyl propanal / methyl anthranilate schiff's base
 benzophenone
 boronia absolute
isobutyl benzoate
 cherry oxyacetate
 cinnamyl alcohol
(E)-cinnamyl alcohol
 cocoa butenal
 cocoa oleoresin
 cocoa pentenal
 cyclohexadecanone
 cyclohexyl acetic acid
 diethyl dimethyl-2-cyclohexenone
 dimethyl alpha-ionone
 dimethyl anthranilate
 ethyl cinnamate
 ethyl methyl-para-tolyl glycidate
 ethylene brassylate
 geranyl phenyl acetate
 guaiacwood oil
 heliotropin
 heliotropyl alcohol
(E)-beta-ionone
alpha-ionone
alpha-irone
2'-methoxyacetophenone
 methyl alpha-ionone
para-methyl anisole
6-methyl coumarin
para-methyl hydratropaldehyde
(E)-beta-methyl ionone
iso-alpha-methyl ionone
(E)-alpha-methyl ionone (44-50%)
(E)-alpha-methyl ionone (50-60%)
alpha-isomethyl ionone (60% min.)
alpha-isomethyl ionone (70% min.)
alpha-isomethyl ionone (80% min.)
alpha-isomethyl ionone (90% min.)
 methyl ionone gamma supreme
 methyl ionones
 mint lactone
dextro,laevo-muscone
normuscone
 musk amberol
 musk indane
 musk tetralin
beta-naphthyl ethyl ether
 orris root resinoid
 peach pivalate
omega-pentadecalactone
 peru balsam oil
 phenoxyethyl isobutyrate
 phthalide
 powdery ketone
 powdery notes
isopropyl phenyl acetate
 rhodinol
 rhodinyl phenyl acetate
(+)-alpha-santalyl acetate
 thioguaiacol
 timber propanol
 tolualdehydes (mixed o/m/p)
2,3,5-trimethyl pyrazine
2,5,9-trimethyl-4,9-decadien-1-al
 vanillic acid
 vanillyl acetate
 vanillylidene acetone
 vetiveryl acetate
 violet propanol
 woody epoxide
 woody violet notes

(odor and/or flavor) used in :
 blackberry
 blueberry
 cherry
 floral
 licorice red licorice
 raspberry
 strawberry
 tomato
 vetiver
 woody

natural occurrence in :
not found in nature



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